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1,4-Dioxane-2,3-Diol
CAS: 4845-50-5 | C4H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4845-50-5
Molecular Formula:
C4H8O4
Molecular Weight:
120.10399999999998 g/mol
Names and Synonyms:
1,4-Dioxane-2,3-Diol
1,4-Dioxane-2,3-diol
p-Dioxane-2,3-diol
2,3-Dihydroxy-1,4-dioxane
NSC 57544
Identifiers:
SMILES:
OC1OCCOC1O
InChI:
InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.10399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.04225873600001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.92 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.33 | RDKit |
| molecular_mass | 120.10 g/mol | Legacy Database |
| cas-canonical-smile | OC1OCCOC1O None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YLVACWCCJCZITJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 100-130 °C @ Solvent: Acetone, Ligroine None | Legacy Database |
| cas-name | 1,4-Dioxane-2,3-diol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.91759999999999 | RDKit |
